146798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 24 25 25 26 27 28 29 29 30 30 31 31 32 32 34 34 35 35 36 36 37 38 38 40 41 41 16 23 18 21 14 51 20 56 24 59 27 60 26 61 33 64 37 65 39 66 40 67 42 68 14 15 17 43 16 44 18 24 25 45 23 26 19 22 27 21 22 46 29 47 48 49 30 28 32 34 31 28 50 35 36 33 52 33 53 37 54 38 55 40 57 41 58 39 39 62 42 42 63 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 13 14 17 15 43 2 1 14 3 13 16 44 1 1 16 1 14 25 45 1 1 20 4 22 21 46 2 1 21 2 20 29 47 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 -1.4464 1.1274 -0.5193 2.1586 3.0698 5.2017 3.2725 0.8877 -4.6816 -6.5812 -0.129 -2.5738 0.9714 -0.3818 2.1023 -1.5421 0.9383 2.1404 3.1896 2.346 0.9927 3.2522 -0.2488 3.096 -2.8915 2.0987 4.1774 4.1312 0.0395 -0.2614 2.0818 -3.174 0.9037 -3.8414 0.3932 -1.1852 -4.4135 -5.0808 -5.3669 -0.4826 -2.0609 -1.7098 1.1047 -0.4473 -1.5253 2.8348 0.5289 2.9541 4.277 4.9 -0.5217 -1.1883 2.9842 -2.4454 -3.6329 3.0356 1.3423 -1.4733 2.1676 5.7833 3.9567 -5.8144 -3.0141 -0.0097 -5.5819 -7.1098 0.7487 -3.3702 0.4826 -0.2925 3.3885 -2.888 3.8459 1.2693 1.2472 -2.0594 0.3047 2.1288 -4.7847 -5.2174 1.9508 2.0627 1.7519 1.7934 0.8947 0.6092 0.4187 -1.9073 -1.3013 -0.8059 0.2266 2.7226 1.8808 0.5855 1.4058 2.5517 -2.3509 -0.7762 -0.4024 1.0454 -1.0896 2.7964 -3.0961 -2.5656 1.126 2.8771 2.0418 -4.0614 -3.5308 -4.2785 2.8865 1.3921 2.5299 -2.381 -0.8317 -0.5405 -1.1929 3.3154 4.0061 -1.3008 -0.6421 0.3189 3.4538 -3.2354 -2.9216 -1.9899 4.2069 2.0465 0.8966 3.595 -3.6888 -2.4299 0.4957 2.8151 -4.4941 -5.2277 1.6338 -0.7883 -0.4224 -3.2147 0.4818 -2.8901 2.4334 4.8693 -2.396 -1.5088 1.4569 0.2086 0.8326 0.0925 -0.1723 1.0607 1.922 -0.976 -1.882 -2.1996 -1.8025 -2.7433 2.2451 -0.289 0.3701 2.6524 -1.9996 -1.2051 -1.2614 3.2192 3.6385 -0.7081 3.9152 0.817 -0.1389 -1.8895 -1.343 0.1823 -0.8977 0.3583 -1.3925 -0.2686 1.3879 -0.7659 1.8778 -1.3394 -2.6819 -3.766 -2.8037 -1.2942 0.3287 3.4396 4.1957 -1.0575 1.6566 -3.4511 0.3614 -2.7647 0.4726 -2.8299 3.0288 0.5393 -1.8898 4.9277 -2.7115 -1.0666 1.7591 -0.3498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00023D6E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.2918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17549536766449829000 11093857 51 18127679432135877663 11582403 64 17967822642941980012 12156800 1 18268695272667950002 12788726 201 17905588249454542967 13636023 20 17696473983740216236 13726171 33 17981038927881292569 14068700 675 17125648202965063062 15219462 58 17463138186569289840 15324884 4 17685828701497157644 15444296 8 17119690374724614994 15968369 26 17986927748860745573 16067690 210 17759509363322737955 17909252 39 16773791515601624887 17974551 9 15600799675738337855 20587220 17 16082464745354097535 20764821 26 18268126735679605079 21304303 282 17606118630914993048 23559900 14 16844995837378503681 238 59 18124620611723774412 238918 7 16267947009008303271 24941158 1 15937237894776774175 27425 322 17531826751745354021 3493558 16 14645263765565645636 469060 322 17619950521789471590 5081480 168 13049060421916791053 563151 248 18115286944206506720 57527452 28 17769371622216459402 6376802 137 16342304541428656070 6823239 73 16055455164655023661 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 793.91 8.43 5.89 4.16 9.56 7.22 4.52 -9.28 -7.54 2.42 -0.56 -3.6 1.85 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1787.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 412.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 20 31 41 38 22 3 36 29 10 28 24 2 39 21 33 32 9 37 4 19 30 34 11 26 25 40 12 27 18 35 7 23 17 15 6 8 13 5 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 -0.14 16 0.42 17 -0.14 18 0.08 19 -0.14 2 -0.36 20 0.28 21 0.42 22 0.14 23 0.08 24 0.08 25 -0.14 26 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.08 41 -0.15 42 0.08 5 -0.53 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 16 17 23 rings 6 15 18 19 24 27 28 rings 6 17 23 26 30 31 33 rings 6 2 18 19 20 21 22 rings 6 25 32 34 37 38 39 rings 6 29 35 36 40 41 42 rings 42 5 5 0 0 0 0 0 1 986